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Volume 34 Issue 6
Dec.  2021
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Xiao-Long Zhang, Hui Li. Three-Dimensional ab initio Potential Energy Surface and Predicted Spectra for the CH4-Ne Complex[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 874-882. DOI: 10.1063/1674-0068/cjcp2110205
Citation: Xiao-Long Zhang, Hui Li. Three-Dimensional ab initio Potential Energy Surface and Predicted Spectra for the CH4-Ne Complex[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 874-882. DOI: 10.1063/1674-0068/cjcp2110205
shu

Three-Dimensional ab initio Potential Energy Surface and Predicted Spectra for the CH4-Ne Complex

  • a.

    The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China

  • b.

    Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China

More Information
  • Corresponding author:

    Hui Li, E-mail: prof_huili@jlu.edu.cn

  • Received Date: October 17, 2021
  • Accepted Date: December 06, 2021
  • Available Online: December 09, 2021
  • Issue Publish Date: December 26, 2021
    Graphical Abstract
    • Abstract
  • We present a new three-dimensional potential energy surface (PES) for CH4-Ne complex. The electronic structure computations were carried out using the coupled-cluster method with singles, doubles, and perturbative triples [CCSD(T)], the augmented correlation-consistent aug-cc-pVXZ (X = T, Q) basis sets were employed with bond functions placed at the mid-point on the intermolecular axis, and the energies obtained were then extrapolated to the complete basis set limit. Analytic intermolecular PES is obtained by least-squares fitting to the Morse/Long-Range (MLR) potential function form. These fits to 664 points have root-mean-square deviations of 0.042 cm−1. The bound rovibrational levels are calculated for the first time, and the predicted infrared spectra are in good agreement with the experimental values. The microwave spectra for CH4-Ne dimer have also been predicted for the first time. The analytic PES can be used for modeling the dynamical behavior in CH4-(Ne)N clusters, and it will be useful for future studies of the collision-induced-absorption for the CH4-Ne dimer.
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  • †Part of Special Issue “John Z.H. Zhang Festschrift for celebrating his 60th birthday”.

    • References (53)
  • [1]
    R. Hellmann, E. Bich, and E. Vogel, J. Chem. Phys. 128, 214303 (2008). doi: 10.1063/1.2932103
    [2]
    Y. N. Kalugina, V. N. Cherepanov, M. A. Buldakov, N. Zvereva-Lote, and V. Boudon, J. Chem. Phys. 131, 134304 (2009). doi: 10.1063/1.3242080
    [3]
    N. Zvereva-Lote, Y. N. Kalugina, V. Boudon, M. A. Buldakov, and V. N. Cherepanov, J. Chem. Phys. 133, 184302 (2010). doi: 10.1063/1.3494539
    [4]
    R. Hellmann, E. Bich, E. Vogel, and V. Vesovic, J. Chem. Phys. 141, 224301 (2014). doi: 10.1063/1.4902807
    [5]
    A. A. Finenko, D. N. Chistikov, Y. N. Kalugina, E. K. Conway, and I. E. Gordon, Phys. Chem. Chem. Phys. 23, 18475 (2021). doi: 10.1039/D1CP02161C
    [6]
    E. Sahnoun, L. Wiesenfeld, and K. Hammami, J. Phys. Chem. A 124, 3242 (2020). doi: 10.1021/acs.jpca.9b10499
    [7]
    Y. Liu and W. Jager, J. Chem. Phys. 121, 6240 (2004). doi: 10.1063/1.1789872
    [8]
    L. A. Surin, I. V. Tarabukin, V. A. Panfilov, S. Schlemmer, Y. N. Kalugina, A. Faure, C. Rist, and A. van der Avoird, J. Chem. Phys. 143, 154303 (2015). doi: 10.1063/1.4933061
    [9]
    G. Calderoni, F. Cargnoni, R. Martinazzo, and M. Raimondi, J. Chem. Phys. 121, 8261 (2004). doi: 10.1063/1.1791111
    [10]
    T. G. A. Heijmen, T. Korona, R. Moszynski, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 107, 902 (1997). doi: 10.1063/1.474388
    [11]
    R. E. Miller, T. G. A. Heijmen, P. E. S. Wormer, A. van der Avoird, and R. Moszynski, J. Chem. Phys. 110, 5651 (1999). doi: 10.1063/1.478463
    [12]
    T. G. A. Heijmen, P. E. S. Wormer, A. van der Avoird, R. E. Miller, and R. Moszynski, J. Chem. Phys. 110, 5639 (1999). doi: 10.1063/1.478462
    [13]
    Y. N. Kalugina, S. E. Lokshtanov, V. N. Cherepanov, and A. A. Vigasin, J. Chem. Phys. 144, 054304 (2016). doi: 10.1063/1.4940779
    [14]
    Y. Liu and W. Jager, J. Chem. Phys. 120, 9047 (2004). doi: 10.1063/1.1691743
    [15]
    Q. Wen and W. Jager, J. Chem. Phys. 124, 014301 (2006). doi: 10.1063/1.2140269
    [16]
    U. Buck, A. Kohlhase, D. Secrest, T. Phillips, G. Scoles, and F. Grein, Mol. Phys. 55, 1233 (1985). doi: 10.1080/00268978500102001
    [17]
    M. E. Wangler, D. Roth, G. F. Winnewisser, I. Pak, and A. R. W. Mckellar, Can. J. Phys. 79, 423 (2001).
    [18]
    D. Yin and A. D. MacKerell, J. Chem. Phys. 100, 2588 (1996). doi: 10.1021/jp9521971
    [19]
    D. Gao, L. Chen, Z. Li, F. M. Tao, and Y. K. Pan, Chem. Phys. Lett. 277, 483 (1997). doi: 10.1016/S0009-2614(97)00938-X
    [20]
    Y. L. Bai, X. H. Cheng, X. R. Chen, X. D. Yang, and Z. Jun, Chin. Phys. Lett. 21, 1048 (2004). doi: 10.1088/0256-307X/21/6/019
    [21]
    F. Cargnoni, M. Mella, and M. Raimondi, Phys. Chem. Chem. Phys. 9, 2457 (2007). doi: 10.1039/B700143F
    [22]
    N. S. Dattani and R. J. Le Roy, J. Mol. Spectrosc. 268, 199 (2011). doi: 10.1016/j.jms.2011.03.030
    [23]
    K. Raghavachari, J. A. P. G. W. Trucks, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). doi: 10.1016/S0009-2614(89)87395-6
    [24]
    D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). doi: 10.1063/1.464303
    [25]
    F. M. Tao and Y. K. Pan, Mol. Phys. 81, 507 (1994). doi: 10.1080/00268979400100331
    [26]
    T. B. Pedersen, B. Fernandez, H. Koch, and J. Makarewicz, J. Chem. Phys. 115, 8431 (2001). doi: 10.1063/1.1398102
    [27]
    F. Tao and Y. Pan, J. Chem. Phys. 97, 4989 (1992). doi: 10.1063/1.463852
    [28]
    N. N. Dutta and K. Patkowski, J. Chem. Theory Comput. 14, 3053 (2018). doi: 10.1021/acs.jctc.8b00204
    [29]
    M. Kodrycka and K. Patkowski, J. Chem. Phys. 151, 070901 (2019). doi: 10.1063/1.5116151
    [30]
    A. Karton and J. M. L. Martin, Theor. Chem. Acc. 115, 330 (2006). doi: 10.1007/s00214-005-0028-6
    [31]
    H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. D. P. O Neill, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, and A. Wolf, MOLPRO, version 2010.1, a Package of ab initio Programs (2010).
    [32]
    S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). doi: 10.1080/00268977000101561
    [33]
    R. J. Le Roy, Y. Huang, and C. Jary, J. Chem. Phys. 125, 164310 (2006). doi: 10.1063/1.2354502
    [34]
    D. Hou, Y. T. Ma, X. L. Zhang, and H. Li, J. Chem. Phys. 144, 014301 (2016). doi: 10.1063/1.4939089
    [35]
    D. J. Margoliash and W. J. Meath, J. Chem. Phys. 68, 1426 (1978). doi: 10.1063/1.435963
    [36]
    R. J. Le Roy and A. Pashov, J. Quant. Spectrosc. Radiat. Transfer. 186, 210 (2017). doi: 10.1016/j.jqsrt.2016.03.036
    [37]
    Y. T. Ma, T. Zeng, and H. Li, J. Chem. Phys. 140, 214309 (2014). doi: 10.1063/1.4879956
    [38]
    T. Zeng, H. Li, R. J. Le Roy, and P. N. Roy, J. Chem. Phys. 135, 094304 (2011). doi: 10.1063/1.3626840
    [39]
    G. Tarrago, M. Dang-Nhu, G. Poussigue, G. Guelachvili, and C. Amiot, J. Mol. Spectrosc. 57, 246 (1975). doi: 10.1016/0022-2852(75)90028-4
    [40]
    M. Wangler, D. Roth, I. Pak, G. Winnewisser, P. Wormer, and A. van der Avoird, J. Mol. Spectrosc. 222, 109 (2003). doi: 10.1016/S0022-2852(03)00058-4
    [41]
    X. G. Wang and T. Carrington, J. Chem. Phys. 119, 94 (2003). doi: 10.1063/1.1559479
    [42]
    X. G. Wang and T. Carrington, J. Chem. Phys. 154, 124112 (2021). doi: 10.1063/5.0044010
    [43]
    Y. T. Ma, T. Zeng, and H. Li, J. Chem. Phys. 140, 214309 (2014). doi: 10.1063/1.4879956
    [44]
    H. S. Lee and J. C. Light, J. Chem. Phys. 120, 4626 (2004). doi: 10.1063/1.1646370
    [45]
    X. G. Wang and T. Carrington, J. Chem. Phys. 117, 6923 (2002). doi: 10.1063/1.1506911
    [46]
    X. L. Zhang, Y. T. Ma, Y. Zhai, and H. Li, J. Chem. Phys. 151, 074301 (2019). doi: 10.1063/1.5115496
    [47]
    A. Nauts and R. E. Wyatt, Phys. Rev. Lett. 51, 2238 (1983). doi: 10.1103/PhysRevLett.51.2238
    [48]
    H. Köppel, L. S. Cederbaum, and W. Domcke, J. Chem. Phys. 77, 2014 (1982). doi: 10.1063/1.444055
    [49]
    C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950). doi: 10.6028/jres.045.026
    [50]
    T. Zeng, H. Li, R. J. Le Roy, and P. N. Roy, J. Chem. Phys. 135, 094304 (2011). doi: 10.1063/1.3626840
    [51]
    J. M. Hutson, J. Chem. Phys. 92, 157 (1990). doi: 10.1063/1.458485
    [52]
    X. G. Wang and T. Carrington, J. Chem. Phys. 134, 044313 (2011). doi: 10.1063/1.3533230
    [53]
    J. M. Liu, Y. Zhai, and H. Li, J. Chem. Phys. 147, 044313 (2017). doi: 10.1063/1.4996086
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